[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate

C54H88O26 — CID 162981863

About [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate

[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate (PubChem CID 162981863) has the molecular formula C54H88O26 and a molecular weight of 1153.27 g/mol. Its IUPAC name is [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162981863
• Molecular Formula: C54H88O26
• Molecular Weight: 1153.27 g/mol
• Exact Mass: 1152.56
• IUPAC Name: [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate
• SMILES: C[C@H]1OC(O[C@@H]2C(CO)O[C@@](O)(OCC3O[C@@](O)(OC(=O)[C@]45CCC(C)(C)C=C4[C@H]4CCC6[C@@]7(C)CC[C@H](O[C@]8(O)OC(CO)[C@@H](O)C(O)[C@@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@@H](O)C(O)[C@@H]3O)[C@@H](O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C54H88O26/c1-23-32(58)35(61)38(64)44(74-23)75-40-27(20-56)77-52(70,43(68)39(40)65)73-21-28-34(60)37(63)42(67)54(72,78-28)80-45(69)51-16-14-46(2,3)18-25(51)24-8-9-30-47(4)12-11-31(79-53(71)41(66)36(62)33(59)26(19-55)76-53)48(5,22-57)29(47)10-13-50(30,7)49(24,6)15-17-51/h18,23-24,26-44,55-68,70-72H,8-17,19-22H2,1-7H3/t23-,24-,26?,27?,28?,29?,30?,31+,32-,33-,34-,35+,36?,37?,38+,39?,40-,41+,42+,43+,44?,47+,48+,49-,50-,51+,52+,53-,54-/m1/s1
• InChIKey: VGDOJUZBBBFJOH-SJTOZHAHSA-N
• XLogP: -4.08
• TPSA: 434.82 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.27
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate (CID 162981863) is [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate is C[C@H]1OC(O[C@@H]2C(CO)O[C@@](O)(OCC3O[C@@](O)(OC(=O)[C@]45CCC(C)(C)C=C4[C@H]4CCC6[C@@]7(C)CC[C@H](O[C@]8(O)OC(CO)[C@@H](O)C(O)[C@@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@@H](O)C(O)[C@@H]3O)[C@@H](O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate?

The InChIKey is VGDOJUZBBBFJOH-SJTOZHAHSA-N. The full InChI is InChI=1S/C54H88O26/c1-23-32(58)35(61)38(64)44(74-23)75-40-27(20-56)77-52(70,43(68)39(40)65)73-21-28-34(60)37(63)42(67)54(72,78-28)80-45(69)51-16-14-46(2,3)18-25(51)24-8-9-30-47(4)12-11-31(79-53(71)41(66)36(62)33(59)26(19-55)76-53)48(5,22-57)29(47)10-13-50(30,7)49(24,6)15-17-51/h18,23-24,26-44,55-68,70-72H,8-17,19-22H2,1-7H3/t23-,24-,26?,27?,28?,29?,30?,31+,32-,33-,34-,35+,36?,37?,38+,39?,40-,41+,42+,43+,44?,47+,48+,49-,50-,51+,52+,53-,54-/m1/s1.

What are the key properties of [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate?

[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate has a molecular weight of 1153.27 g/mol, XLogP of -4.08, 12 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6bR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162981863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).